Interaction of adsorbed organosilanes with polar zinc oxide surfaces: a molecular dynamics study comparing two models for the metal oxide surface

Abstract

Molecular dynamics simulations at 298 K are used to study the interaction of adsorbed silane molecules (octyltrihydroxysilane, butyltrihydroxysilane, aminopropyltrihydroxysilane and thiolpropyltrihydroxysilane) with the polar (0 0 0 1 ̄ ) zinc oxide surface. Special emphasis is placed on the influence of the metal oxide surface on the orientation and adsorption energy of the silanes. We compare a model of a reconstructed surface with a previous model using an ideal surface. Surface morphology is shown to have little effect on the orientation of silane adsorbates (except thiolpropyltrihydroxysilane) with the adsorption energy being correlated with the surface polarity.